4-Desacetylneosolaniol
Basic information
- CAS
74833-39-9- Standard SMILES
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C2(C)C12CO2- InChIKey
FCLYQYOJLQDQNA-AOZGOXNNSA-N- Molecular formula
- C17H24O7
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.1522031
Overview
[(2R,4S,7R,9R,10R,11S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate has been reported in Fusarium heterosporum with data available.
Names & identifiers
- Preferred name
- 4-Desacetylneosolaniol
- IUPAC
- [(2R,4S,7R,9R,10R,11S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
- English name
- 4-deacetylneosolaniol
- Molecular formula
- C17H24O7
- Molecular weight
- 340.37
Names & synonyms
4-DesacetylneosolaniolDTXSID3099634674833-39-9(12xi)-3alpha,4beta,8alpha-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate4-deacetylneosolaniolTrichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate, (3α,4β,8α)-
Database identifiers
- CAS
74833-39-9- PubChem CID
- 163191503
- DTXSID
DTXSID30996346
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 618
Physicochemical properties
- Boiling point
- 515.1 · 515.1±50.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 13 · 13+-.0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 4-Deacetylneosolaniol is a trichothecene.
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Related reactions
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Compound notes
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